1-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea

C11H10BrN5S — CID 135473018

IUPAC1-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C/c1[nH]ncc1Br)Nc1ccccc1
InChIInChI=1S/C11H10BrN5S/c12-9-6-13-16-10(9)7-14-17-11(18)15-8-4-2-1-3-5-8/h1-7H,(H,13,16)(H2,15,17,18)/b14-7+
InChIKeyRZDOAEYLBBUURZ-VGOFMYFVSA-N
MW324.21 g/mol
LogP2.49
Rot. Bonds3

About 1-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea

1-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea (PubChem CID 135473018) has the molecular formula C11H10BrN5S and a molecular weight of 324.21 g/mol. Its IUPAC name is 1-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea
PubChem CID135473018
Molecular FormulaC11H10BrN5S
Molecular Weight324.21 g/mol
Exact Mass322.98
IUPAC Name1-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C/c1[nH]ncc1Br)Nc1ccccc1
InChIInChI=1S/C11H10BrN5S/c12-9-6-13-16-10(9)7-14-17-11(18)15-8-4-2-1-3-5-8/h1-7H,(H,13,16)(H2,15,17,18)/b14-7+
InChIKeyRZDOAEYLBBUURZ-VGOFMYFVSA-N
XLogP2.49
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea (CID 135473018) is 1-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea is S=C(N/N=C/c1[nH]ncc1Br)Nc1ccccc1.
What is the InChIKey of 1-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea?
The InChIKey is RZDOAEYLBBUURZ-VGOFMYFVSA-N. The full InChI is InChI=1S/C11H10BrN5S/c12-9-6-13-16-10(9)7-14-17-11(18)15-8-4-2-1-3-5-8/h1-7H,(H,13,16)(H2,15,17,18)/b14-7+.
What are the key properties of 1-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea?
1-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea has a molecular weight of 324.21 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 135473018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).